(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C20H32NO3- — CID 163149869

IUPAC(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C(CN([O-])O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H32NO3/c1-19-9-7-13(12-21(23)24)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h7,14-18,22-23H,3-6,8-12H2,1-2H3/q-1/t14-,15+,16-,17+,18-,19-,20-/m0/s1
InChIKeyZUVWAJUNTYYJSX-MKOCOSAPSA-N
MW334.48 g/mol
LogP4.12
Rot. Bonds2

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

(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 163149869) has the molecular formula C20H32NO3- and a molecular weight of 334.48 g/mol. Its IUPAC name is (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID163149869
Molecular FormulaC20H32NO3-
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Name(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C(CN([O-])O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H32NO3/c1-19-9-7-13(12-21(23)24)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h7,14-18,22-23H,3-6,8-12H2,1-2H3/q-1/t14-,15+,16-,17+,18-,19-,20-/m0/s1
InChIKeyZUVWAJUNTYYJSX-MKOCOSAPSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
CID 99566123
(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
CID 11888159
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,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-one
CID 162854572
12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
CID 635979
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 163149869) is (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC=C(CN([O-])O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is ZUVWAJUNTYYJSX-MKOCOSAPSA-N. The full InChI is InChI=1S/C20H32NO3/c1-19-9-7-13(12-21(23)24)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h7,14-18,22-23H,3-6,8-12H2,1-2H3/q-1/t14-,15+,16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 334.48 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 163149869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).