[(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-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)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-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)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 159434262) has the molecular formula C73H101N3O13 and a molecular weight of 1228.62 g/mol. Its IUPAC name is [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name	[(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID	159434262
Molecular Formula	C73H101N3O13
Molecular Weight	1228.62 g/mol
Exact Mass	1227.73
IUPAC Name	[(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES	CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@H]1OCCOC(OC1C(C)[C@@H](N=[N+]=[N-])C(COCc2ccccc2)O[C@H]1OC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](C)[C@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C1COC(C)(C)O1
InChI	InChI=1S/C73H101N3O13/c1-47-29-31-69(8)58(70(47,9)46-77)30-32-72(11)59(69)28-27-53-54-39-67(4,5)33-35-73(54,36-34-71(53,72)10)66(78)88-65-62(48(2)60(75-76-74)55(86-65)43-79-40-50-21-15-12-16-22-50)87-64(57-45-85-68(6,7)89-57)81-38-37-80-63-49(3)61(83-42-52-25-19-14-20-26-52)56(44-84-63)82-41-51-23-17-13-18-24-51/h12-27,46-49,54-65H,28-45H2,1-11H3/t47-,48?,49?,54?,55?,56+,57?,58+,59?,60+,61?,62?,63+,64?,65-,69?,70-,71+,72+,73-/m0/s1
InChIKey	SCMNYMIKEZEJKF-VYJZBGJNSA-N
XLogP	14.46
TPSA	184.43 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.62
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-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)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 159434262) is [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-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)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@H]1OCCOC(OC1C(C)[C@@H](N=[N+]=[N-])C(COCc2ccccc2)O[C@H]1OC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](C)[C@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C1COC(C)(C)O1.

What is the InChIKey of [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is SCMNYMIKEZEJKF-VYJZBGJNSA-N. The full InChI is InChI=1S/C73H101N3O13/c1-47-29-31-69(8)58(70(47,9)46-77)30-32-72(11)59(69)28-27-53-54-39-67(4,5)33-35-73(54,36-34-71(53,72)10)66(78)88-65-62(48(2)60(75-76-74)55(86-65)43-79-40-50-21-15-12-16-22-50)87-64(57-45-85-68(6,7)89-57)81-38-37-80-63-49(3)61(83-42-52-25-19-14-20-26-52)56(44-84-63)82-41-51-23-17-13-18-24-51/h12-27,46-49,54-65H,28-45H2,1-11H3/t47-,48?,49?,54?,55?,56+,57?,58+,59?,60+,61?,62?,63+,64?,65-,69?,70-,71+,72+,73-/m0/s1.

What are the key properties of [(2S,5R)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-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)-5-azido-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)-[2-[(2R,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethoxy]methoxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S)-9-formyl-2,2,6a,6b,9,10,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 159434262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).