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

C24H35N3O3S — CID 94844671

IUPAC[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea
SMILESC[C@]12CC/C(=N\NC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/b26-16+/t15-,17+,18-,19+,22-,23+,24+/m0/s1
InChIKeyTYBQFRBNYXEIEX-TYCLOKMCSA-N
MW445.63 g/mol
LogP3.43
Rot. Bonds2

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

[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea (PubChem CID 94844671) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea
PubChem CID94844671
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea
SMILESC[C@]12CC/C(=N\NC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/b26-16+/t15-,17+,18-,19+,22-,23+,24+/m0/s1
InChIKeyTYBQFRBNYXEIEX-TYCLOKMCSA-N
XLogP3.43
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.43
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea (CID 94844671) is [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea is C[C@]12CC/C(=N\NC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O.
What is the InChIKey of [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea?
The InChIKey is TYBQFRBNYXEIEX-TYCLOKMCSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/b26-16+/t15-,17+,18-,19+,22-,23+,24+/m0/s1.
What are the key properties of [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea?
[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea has a molecular weight of 445.63 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea is sourced from PubChem (CID 94844671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).