(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 157448153) has the molecular formula C99H144N4O22 and a molecular weight of 1742.25 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID	157448153
Molecular Formula	C99H144N4O22
Molecular Weight	1742.25 g/mol
Exact Mass	1741.03
IUPAC Name	(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES	[H]/N=N/N=N/[C@H]1C(COCc2ccccc2)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](C)[C@H](O[C@@H]7OC[C@@H](C)[C@H](C)C7C)C6O[C@@H]6OC(CC)[C@H](C)[C@H](C)C6C)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3OC)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3C)C3OC(C)(C)OC32)C1C
InChI	InChI=1S/C99H144N4O22/c1-21-69-57(5)56(4)59(7)88(115-69)122-83-78(118-86-58(6)55(3)54(2)47-112-86)61(9)79(85(105)106)119-90(83)117-74-40-41-95(16)72(96(74,17)53-104)39-42-97(18)73(95)38-37-67-68-45-93(12,13)43-44-99(68,75(108-20)46-98(67,97)19)92(107)123-89-80(60(8)76(101-103-102-100)70(116-89)51-109-48-64-31-25-22-26-32-64)120-91-84-82(124-94(14,15)125-84)81(63(11)114-91)121-87-62(10)77(111-50-66-35-29-24-30-36-66)71(52-113-87)110-49-65-33-27-23-28-34-65/h22-37,53-63,68-84,86-91,100H,21,38-52H2,1-20H3,(H,105,106)/b102-100+,103-101+/t54-,55+,56+,57-,58?,59?,60?,61+,62?,63?,68?,69?,70?,71-,72-,73?,74+,75?,76-,77?,78+,79?,80?,81+,82?,83?,84?,86+,87+,88+,89+,90-,91+,95?,96-,97+,98-,99-/m1/s1
InChIKey	IVKUKNHXMXYRFB-YIOIFJKVSA-N
XLogP	17.59
TPSA	298.51 Å²
H-Bond Donors	2
H-Bond Acceptors	23
Rotatable Bonds	28
Heavy Atoms	125
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.25
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 157448153) is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid is [H]/N=N/N=N/[C@H]1C(COCc2ccccc2)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](C)[C@H](O[C@@H]7OC[C@@H](C)[C@H](C)C7C)C6O[C@@H]6OC(CC)[C@H](C)[C@H](C)C6C)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3OC)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3C)C3OC(C)(C)OC32)C1C.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is IVKUKNHXMXYRFB-YIOIFJKVSA-N. The full InChI is InChI=1S/C99H144N4O22/c1-21-69-57(5)56(4)59(7)88(115-69)122-83-78(118-86-58(6)55(3)54(2)47-112-86)61(9)79(85(105)106)119-90(83)117-74-40-41-95(16)72(96(74,17)53-104)39-42-97(18)73(95)38-37-67-68-45-93(12,13)43-44-99(68,75(108-20)46-98(67,97)19)92(107)123-89-80(60(8)76(101-103-102-100)70(116-89)51-109-48-64-31-25-22-26-32-64)120-91-84-82(124-94(14,15)125-84)81(63(11)114-91)121-87-62(10)77(111-50-66-35-29-24-30-36-66)71(52-113-87)110-49-65-33-27-23-28-34-65/h22-37,53-63,68-84,86-91,100H,21,38-52H2,1-20H3,(H,105,106)/b102-100+,103-101+/t54-,55+,56+,57-,58?,59?,60?,61+,62?,63?,68?,69?,70?,71-,72-,73?,74+,75?,76-,77?,78+,79?,80?,81+,82?,83?,84?,86+,87+,88+,89+,90-,91+,95?,96-,97+,98-,99-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-5-(diazenyldiazenyl)-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl]oxycarbonyl-4-formyl-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 157448153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).