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

C20H34N4O2 — CID 176525572

IUPAC1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine
SMILES[H]/N=C(\N)NN=C1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H34N4O2/c1-18-8-5-13(25)11-12(18)3-4-15-14(18)6-9-19(2)16(23-24-17(21)22)7-10-20(15,19)26/h12-15,25-26H,3-11H2,1-2H3,(H4,21,22,24)/t12?,13?,14-,15-,18+,19-,20-/m1/s1
InChIKeyUVLYJFLBIJUIEX-HPRQVFPHSA-N
MW362.52 g/mol
LogP2.34
Rot. Bonds1

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

1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine (PubChem CID 176525572) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine.

Molecular Properties

Compound Name1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine
PubChem CID176525572
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine
SMILES[H]/N=C(\N)NN=C1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H34N4O2/c1-18-8-5-13(25)11-12(18)3-4-15-14(18)6-9-19(2)16(23-24-17(21)22)7-10-20(15,19)26/h12-15,25-26H,3-11H2,1-2H3,(H4,21,22,24)/t12?,13?,14-,15-,18+,19-,20-/m1/s1
InChIKeyUVLYJFLBIJUIEX-HPRQVFPHSA-N
XLogP2.34
TPSA114.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
1-[[3-[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547755
1-[(E)-[(E)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547756
1-(diaminomethylidene)-3-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]guanidine
CID 176524469
methyl N-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]carbamimidothioate
CID 176528017
(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 10501426
[(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
[(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)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]urea
CID 70688769
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
1-[1-[(E)-[(2E)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylidene]butylidene]amino]oxypropyl]guanidine
CID 176547748
(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67680344

Frequently Asked Questions

What is the IUPAC name of 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine?
The IUPAC name of 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine (CID 176525572) is 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine.
What is the SMILES notation for 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine?
The canonical SMILES for 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine is [H]/N=C(\N)NN=C1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine?
The InChIKey is UVLYJFLBIJUIEX-HPRQVFPHSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-18-8-5-13(25)11-12(18)3-4-15-14(18)6-9-19(2)16(23-24-17(21)22)7-10-20(15,19)26/h12-15,25-26H,3-11H2,1-2H3,(H4,21,22,24)/t12?,13?,14-,15-,18+,19-,20-/m1/s1.
What are the key properties of 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine?
1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine has a molecular weight of 362.52 g/mol, XLogP of 2.34, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine is sourced from PubChem (CID 176525572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).