1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea

C35H37N3O3S — CID 126608929

IUPAC1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CCC4=C3C(c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C35H37N3O3S/c1-3-16-35(39)17-15-29-27-12-9-22-18-25(37-38-33(42)36-24-7-5-4-6-8-24)11-13-26(22)32(27)28(20-34(29,35)2)23-10-14-30-31(19-23)41-21-40-30/h4-8,10,14,18-19,27-29,39H,9,11-13,15,17,20-21H2,1-2H3,(H2,36,38,42)/b37-25+/t27-,28?,29-,34-,35-/m0/s1
InChIKeyYECZWZNLUFNZRR-MAPZWDLGSA-N
MW579.77 g/mol
LogP6.84
Rot. Bonds3

About 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea

1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea (PubChem CID 126608929) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea
PubChem CID126608929
Molecular FormulaC35H37N3O3S
Molecular Weight579.77 g/mol
Exact Mass579.26
IUPAC Name1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CCC4=C3C(c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C35H37N3O3S/c1-3-16-35(39)17-15-29-27-12-9-22-18-25(37-38-33(42)36-24-7-5-4-6-8-24)11-13-26(22)32(27)28(20-34(29,35)2)23-10-14-30-31(19-23)41-21-40-30/h4-8,10,14,18-19,27-29,39H,9,11-13,15,17,20-21H2,1-2H3,(H2,36,38,42)/b37-25+/t27-,28?,29-,34-,35-/m0/s1
InChIKeyYECZWZNLUFNZRR-MAPZWDLGSA-N
XLogP6.84
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea (CID 126608929) is 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CCC4=C3C(c3ccc4c(c3)OCO4)C[C@@]21C.
What is the InChIKey of 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea?
The InChIKey is YECZWZNLUFNZRR-MAPZWDLGSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-3-16-35(39)17-15-29-27-12-9-22-18-25(37-38-33(42)36-24-7-5-4-6-8-24)11-13-26(22)32(27)28(20-34(29,35)2)23-10-14-30-31(19-23)41-21-40-30/h4-8,10,14,18-19,27-29,39H,9,11-13,15,17,20-21H2,1-2H3,(H2,36,38,42)/b37-25+/t27-,28?,29-,34-,35-/m0/s1.
What are the key properties of 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea?
1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea has a molecular weight of 579.77 g/mol, XLogP of 6.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 126608929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).