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

C24H36N4O — CID 91518173

IUPAC2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=NN=C(N)N)CC[C@@]43C)[C@H]1CC[C@H]2c1ccoc1
InChIInChI=1S/C24H36N4O/c1-23-10-7-17(27-28-22(25)26)13-16(23)3-4-18-20-6-5-19(15-9-12-29-14-15)24(20,2)11-8-21(18)23/h9,12,14,16,18-21H,3-8,10-11,13H2,1-2H3,(H4,25,26,28)/t16-,18+,19+,20-,21+,23+,24-/m1/s1
InChIKeyWQDPDYXXURDKHL-OHGRCXDGSA-N
MW396.58 g/mol
LogP5.04
Rot. Bonds2

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

2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine (PubChem CID 91518173) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine
PubChem CID91518173
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=NN=C(N)N)CC[C@@]43C)[C@H]1CC[C@H]2c1ccoc1
InChIInChI=1S/C24H36N4O/c1-23-10-7-17(27-28-22(25)26)13-16(23)3-4-18-20-6-5-19(15-9-12-29-14-15)24(20,2)11-8-21(18)23/h9,12,14,16,18-21H,3-8,10-11,13H2,1-2H3,(H4,25,26,28)/t16-,18+,19+,20-,21+,23+,24-/m1/s1
InChIKeyWQDPDYXXURDKHL-OHGRCXDGSA-N
XLogP5.04
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-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 70045955
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
CID 66706094
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 129448297
3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 70045680
3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 5087292
(NZ)-N-[(3Z,5S,8R,9S,10S,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 99569058
N-[(3E,5S,10S,13S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 172916707

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The IUPAC name of 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine (CID 91518173) is 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine.
What is the SMILES notation for 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The canonical SMILES for 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=NN=C(N)N)CC[C@@]43C)[C@H]1CC[C@H]2c1ccoc1.
What is the InChIKey of 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The InChIKey is WQDPDYXXURDKHL-OHGRCXDGSA-N. The full InChI is InChI=1S/C24H36N4O/c1-23-10-7-17(27-28-22(25)26)13-16(23)3-4-18-20-6-5-19(15-9-12-29-14-15)24(20,2)11-8-21(18)23/h9,12,14,16,18-21H,3-8,10-11,13H2,1-2H3,(H4,25,26,28)/t16-,18+,19+,20-,21+,23+,24-/m1/s1.
What are the key properties of 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine has a molecular weight of 396.58 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine is sourced from PubChem (CID 91518173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).