[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea

C23H37N3OS — CID 11909407

IUPAC[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
SMILESCC1=C(/C(C)=N/NC(N)=S)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C23H37N3OS/c1-13-11-19-17-6-5-15-12-16(27)7-9-22(15,3)18(17)8-10-23(19,4)20(13)14(2)25-26-21(24)28/h15-19,27H,5-12H2,1-4H3,(H3,24,26,28)/b25-14+/t15-,16-,17-,18+,19-,22-,23-/m0/s1
InChIKeyPBKBWZCHBYZBOK-DRGMNMPQSA-N
MW403.64 g/mol
LogP4.53
Rot. Bonds2

About [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea

[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea (PubChem CID 11909407) has the molecular formula C23H37N3OS and a molecular weight of 403.64 g/mol. Its IUPAC name is [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
PubChem CID11909407
Molecular FormulaC23H37N3OS
Molecular Weight403.64 g/mol
Exact Mass403.27
IUPAC Name[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
SMILESCC1=C(/C(C)=N/NC(N)=S)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C23H37N3OS/c1-13-11-19-17-6-5-15-12-16(27)7-9-22(15,3)18(17)8-10-23(19,4)20(13)14(2)25-26-21(24)28/h15-19,27H,5-12H2,1-4H3,(H3,24,26,28)/b25-14+/t15-,16-,17-,18+,19-,22-,23-/m0/s1
InChIKeyPBKBWZCHBYZBOK-DRGMNMPQSA-N
XLogP4.53
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea with MolForge

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Related Compounds

[1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
CID 11873842
[(E)-1-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
CID 172972342
(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11923582
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 131875316
(16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6411352
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
(3S,8R,9S,10S,13S,14S,16R)-16-fluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54320264
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea (CID 11909407) is [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea is CC1=C(/C(C)=N/NC(N)=S)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2C1.
What is the InChIKey of [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea?
The InChIKey is PBKBWZCHBYZBOK-DRGMNMPQSA-N. The full InChI is InChI=1S/C23H37N3OS/c1-13-11-19-17-6-5-15-12-16(27)7-9-22(15,3)18(17)8-10-23(19,4)20(13)14(2)25-26-21(24)28/h15-19,27H,5-12H2,1-4H3,(H3,24,26,28)/b25-14+/t15-,16-,17-,18+,19-,22-,23-/m0/s1.
What are the key properties of [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea?
[(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea has a molecular weight of 403.64 g/mol, XLogP of 4.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3S,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea is sourced from PubChem (CID 11909407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).