O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine

C21H31NO — CID 70935115

IUPACO-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
SMILESCc1ccc2c(c1)[C@H](CON)C[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12
InChIInChI=1S/C21H31NO/c1-13-4-6-16-17-8-9-21(3)14(2)5-7-20(21)19(17)11-15(12-23-22)18(16)10-13/h4,6,10,14-15,17,19-20H,5,7-9,11-12,22H2,1-3H3/t14?,15-,17+,19+,20-,21+/m0/s1
InChIKeyVQVJYAIIVMLQNB-ODVVGZMISA-N
MW313.48 g/mol
LogP4.92
Rot. Bonds2

About O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine

O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine (PubChem CID 70935115) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameO-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
PubChem CID70935115
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC NameO-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
SMILESCc1ccc2c(c1)[C@H](CON)C[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12
InChIInChI=1S/C21H31NO/c1-13-4-6-16-17-8-9-21(3)14(2)5-7-20(21)19(17)11-15(12-23-22)18(16)10-13/h4,6,10,14-15,17,19-20H,5,7-9,11-12,22H2,1-3H3/t14?,15-,17+,19+,20-,21+/m0/s1
InChIKeyVQVJYAIIVMLQNB-ODVVGZMISA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine with MolForge

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Related Compounds

[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70935114
[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 66803080
(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66803056
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
ethane;(6S,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686608
ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686604
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium
CID 58036839
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol
CID 86663330
(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
CID 161024241

Frequently Asked Questions

What is the IUPAC name of O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine?
The IUPAC name of O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine (CID 70935115) is O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine.
What is the SMILES notation for O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine?
The canonical SMILES for O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine is Cc1ccc2c(c1)[C@H](CON)C[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12.
What is the InChIKey of O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine?
The InChIKey is VQVJYAIIVMLQNB-ODVVGZMISA-N. The full InChI is InChI=1S/C21H31NO/c1-13-4-6-16-17-8-9-21(3)14(2)5-7-20(21)19(17)11-15(12-23-22)18(16)10-13/h4,6,10,14-15,17,19-20H,5,7-9,11-12,22H2,1-3H3/t14?,15-,17+,19+,20-,21+/m0/s1.
What are the key properties of O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine?
O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine has a molecular weight of 313.48 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine is sourced from PubChem (CID 70935115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).