benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

C41H61NO7S — CID 175609863

IUPACbenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILESCOC(=O)CCS(=O)(=O)N[C@H]1CC[C@]2(C)[C@H]3C(O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H61NO7S/c1-36(2)31-14-18-41(7)34(39(31,5)17-15-32(36)42-50(46,47)23-16-33(44)48-8)30(43)24-28-29-25-38(4,20-19-37(29,3)21-22-40(28,41)6)35(45)49-26-27-12-10-9-11-13-27/h9-13,24,29-32,34,42-43H,14-23,25-26H2,1-8H3/t29-,30?,31-,32-,34+,37+,38-,39-,40+,41+/m0/s1
InChIKeyMFMWDDBBMGFGCS-YXTUNRIASA-N
MW712.01 g/mol
LogP7.35
Rot. Bonds8

About benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 175609863) has the molecular formula C41H61NO7S and a molecular weight of 712.01 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
PubChem CID175609863
Molecular FormulaC41H61NO7S
Molecular Weight712.01 g/mol
Exact Mass711.42
IUPAC Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILESCOC(=O)CCS(=O)(=O)N[C@H]1CC[C@]2(C)[C@H]3C(O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H61NO7S/c1-36(2)31-14-18-41(7)34(39(31,5)17-15-32(36)42-50(46,47)23-16-33(44)48-8)30(43)24-28-29-25-38(4,20-19-37(29,3)21-22-40(28,41)6)35(45)49-26-27-12-10-9-11-13-27/h9-13,24,29-32,34,42-43H,14-23,25-26H2,1-8H3/t29-,30?,31-,32-,34+,37+,38-,39-,40+,41+/m0/s1
InChIKeyMFMWDDBBMGFGCS-YXTUNRIASA-N
XLogP7.35
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.01
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 138502269
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
CID 91330966
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155538970
(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 16745531
(2S,4aS,6aR,6aS,6bR,10S,12aS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 155223772
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
CID 175952393
benzyl (2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 170128522
benzyl (1R,2S,5S,8S,15S,16S,18R,19R)-19-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
CID 86301157
benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142548269
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 175609863) is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.
What is the SMILES notation for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is COC(=O)CCS(=O)(=O)N[C@H]1CC[C@]2(C)[C@H]3C(O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The InChIKey is MFMWDDBBMGFGCS-YXTUNRIASA-N. The full InChI is InChI=1S/C41H61NO7S/c1-36(2)31-14-18-41(7)34(39(31,5)17-15-32(36)42-50(46,47)23-16-33(44)48-8)30(43)24-28-29-25-38(4,20-19-37(29,3)21-22-40(28,41)6)35(45)49-26-27-12-10-9-11-13-27/h9-13,24,29-32,34,42-43H,14-23,25-26H2,1-8H3/t29-,30?,31-,32-,34+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 712.01 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-13-hydroxy-10-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 175609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).