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

C27H46N4O3 — CID 176533305

IUPAC1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCON=CC(=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1)CC
InChIInChI=1S/C27H46N4O3/c1-4-19(18-31-34-15-14-30-23(28)29)16-26(32)13-12-25(3)20(17-26)6-7-22-21(25)8-11-24(2)9-5-10-27(22,24)33/h16,18,20-22,32-33H,4-15,17H2,1-3H3,(H4,28,29,30)/t20-,21+,22-,24+,25+,26-,27+/m1/s1
InChIKeyVSHPTYAHBYHHFA-FGKIFDMASA-N
MW474.69 g/mol
LogP4.09
Rot. Bonds7

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

1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine (PubChem CID 176533305) has the molecular formula C27H46N4O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine.

Molecular Properties

Compound Name1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
PubChem CID176533305
Molecular FormulaC27H46N4O3
Molecular Weight474.69 g/mol
Exact Mass474.36
IUPAC Name1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCON=CC(=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1)CC
InChIInChI=1S/C27H46N4O3/c1-4-19(18-31-34-15-14-30-23(28)29)16-26(32)13-12-25(3)20(17-26)6-7-22-21(25)8-11-24(2)9-5-10-27(22,24)33/h16,18,20-22,32-33H,4-15,17H2,1-3H3,(H4,28,29,30)/t20-,21+,22-,24+,25+,26-,27+/m1/s1
InChIKeyVSHPTYAHBYHHFA-FGKIFDMASA-N
XLogP4.09
TPSA123.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine with MolForge

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Related Compounds

1-[2-[(E)-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525552
1-[2-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525557
(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 67648627
1-[3-[(E)-[(8R,9R,10S,13S,14R)-3-(3-aminopropoxy)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxypropyl]guanidine
CID 176524439
1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine
CID 176519302
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
1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine
CID 176519296
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
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-[2-[5-[(3S,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl]penta-2,4-dienylideneamino]oxyethyl]guanidine
CID 176548046

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine?
The IUPAC name of 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine (CID 176533305) is 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine.
What is the SMILES notation for 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine?
The canonical SMILES for 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine is [H]/N=C(\N)NCCON=CC(=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1)CC.
What is the InChIKey of 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine?
The InChIKey is VSHPTYAHBYHHFA-FGKIFDMASA-N. The full InChI is InChI=1S/C27H46N4O3/c1-4-19(18-31-34-15-14-30-23(28)29)16-26(32)13-12-25(3)20(17-26)6-7-22-21(25)8-11-24(2)9-5-10-27(22,24)33/h16,18,20-22,32-33H,4-15,17H2,1-3H3,(H4,28,29,30)/t20-,21+,22-,24+,25+,26-,27+/m1/s1.
What are the key properties of 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine?
1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine has a molecular weight of 474.69 g/mol, XLogP of 4.09, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine is sourced from PubChem (CID 176533305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).