[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea

C23H36N6O5 — CID 134990874

IUPAC[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
SMILESC[C@]12CC/C(=N\NC(N)=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)/C(CO)=N\NC(N)=O
InChIInChI=1S/C23H36N6O5/c1-21-7-5-13(26-28-19(24)32)9-12(21)3-4-14-15-6-8-23(34,17(11-30)27-29-20(25)33)22(15,2)10-16(31)18(14)21/h9,14-16,18,30-31,34H,3-8,10-11H2,1-2H3,(H3,24,28,32)(H3,25,29,33)/b26-13+,27-17-/t14-,15-,16-,18+,21-,22-,23-/m0/s1
InChIKeyPLCNRQHXWRCMKY-TTWGAXLHSA-N
MW476.58 g/mol
LogP0.69
Rot. Bonds4

About [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea

[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea (PubChem CID 134990874) has the molecular formula C23H36N6O5 and a molecular weight of 476.58 g/mol. Its IUPAC name is [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
PubChem CID134990874
Molecular FormulaC23H36N6O5
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
SMILESC[C@]12CC/C(=N\NC(N)=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)/C(CO)=N\NC(N)=O
InChIInChI=1S/C23H36N6O5/c1-21-7-5-13(26-28-19(24)32)9-12(21)3-4-14-15-6-8-23(34,17(11-30)27-29-20(25)33)22(15,2)10-16(31)18(14)21/h9,14-16,18,30-31,34H,3-8,10-11H2,1-2H3,(H3,24,28,32)(H3,25,29,33)/b26-13+,27-17-/t14-,15-,16-,18+,21-,22-,23-/m0/s1
InChIKeyPLCNRQHXWRCMKY-TTWGAXLHSA-N
XLogP0.69
TPSA195.65 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 50.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 134990877
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;guanidine
CID 70152290
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076592
(8S,9R,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11872827
[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404

Frequently Asked Questions

What is the IUPAC name of [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The IUPAC name of [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea (CID 134990874) is [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea.
What is the SMILES notation for [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The canonical SMILES for [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea is C[C@]12CC/C(=N\NC(N)=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)/C(CO)=N\NC(N)=O.
What is the InChIKey of [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The InChIKey is PLCNRQHXWRCMKY-TTWGAXLHSA-N. The full InChI is InChI=1S/C23H36N6O5/c1-21-7-5-13(26-28-19(24)32)9-12(21)3-4-14-15-6-8-23(34,17(11-30)27-29-20(25)33)22(15,2)10-16(31)18(14)21/h9,14-16,18,30-31,34H,3-8,10-11H2,1-2H3,(H3,24,28,32)(H3,25,29,33)/b26-13+,27-17-/t14-,15-,16-,18+,21-,22-,23-/m0/s1.
What are the key properties of [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea has a molecular weight of 476.58 g/mol, XLogP of 0.69, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea is sourced from PubChem (CID 134990874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).