[(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 131973386) has the molecular formula C87H134N6O19 and a molecular weight of 1568.05 g/mol. Its IUPAC name is [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name	[(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID	131973386
Molecular Formula	C87H134N6O19
Molecular Weight	1568.05 g/mol
Exact Mass	1566.97
IUPAC Name	[(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES	CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])C(C)C7O[C@@H]7O[C@H](C)[C@H](O[C@@H]8OC[C@@H](C)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChI	InChI=1S/C87H134N6O19/c1-23-59-48(6)47(5)50(8)76(102-59)109-72-68(106-74-49(7)46(4)44(2)40-99-74)52(10)67(54(12)95)105-78(72)104-63-32-33-83(18)61(84(63,19)43-94)31-34-85(20)62(83)30-29-57-58-37-81(14,15)35-36-87(58,64(97-22)38-86(57,85)21)80(96)110-77-69(51(9)65(91-93-89)60(103-77)39-90-92-88)107-79-73-71(111-82(16,17)112-73)70(55(13)101-79)108-75-53(11)66(45(3)41-100-75)98-42-56-27-25-24-26-28-56/h24-29,43-53,55,58-79H,23,30-42H2,1-22H3/t44-,45-,46+,47+,48-,49?,50?,51?,52-,53?,55-,58?,59?,60-,61-,62?,63+,64?,65-,66?,67?,68+,69?,70+,71?,72?,73?,74+,75+,76+,77+,78-,79+,83?,84-,85+,86-,87-/m1/s1
InChIKey	URRBEOZBQLCMHV-NJVHUMAOSA-N
XLogP	16.15
TPSA	296.41 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	22
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.05
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 131973386) is [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])C(C)C7O[C@@H]7O[C@H](C)[C@H](O[C@@H]8OC[C@@H](C)C(OCc9ccccc9)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is URRBEOZBQLCMHV-NJVHUMAOSA-N. The full InChI is InChI=1S/C87H134N6O19/c1-23-59-48(6)47(5)50(8)76(102-59)109-72-68(106-74-49(7)46(4)44(2)40-99-74)52(10)67(54(12)95)105-78(72)104-63-32-33-83(18)61(84(63,19)43-94)31-34-85(20)62(83)30-29-57-58-37-81(14,15)35-36-87(58,64(97-22)38-86(57,85)21)80(96)110-77-69(51(9)65(91-93-89)60(103-77)39-90-92-88)107-79-73-71(111-82(16,17)112-73)70(55(13)101-79)108-75-53(11)66(45(3)41-100-75)98-42-56-27-25-24-26-28-56/h24-29,43-53,55,58-79H,23,30-42H2,1-22H3/t44-,45-,46+,47+,48-,49?,50?,51?,52-,53?,55-,58?,59?,60-,61-,62?,63+,64?,65-,66?,67?,68+,69?,70+,71?,72?,73?,74+,75+,76+,77+,78-,79+,83?,84-,85+,86-,87-/m1/s1.

What are the key properties of [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

Where does this data come from?

All data for [(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 131973386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).