(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C28H41NO3 — CID 67640041

IUPAC(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CCC(OCCCN)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3ccccc3)CC[C@@]12O
InChIInChI=1S/C28H41NO3/c1-25-13-11-22(32-18-6-17-29)19-21(25)9-10-24-23(25)12-14-26(2)27(30,15-16-28(24,26)31)20-7-4-3-5-8-20/h3-5,7-8,19,22-24,30-31H,6,9-18,29H2,1-2H3/t22?,23-,24-,25+,26-,27?,28-/m1/s1
InChIKeyKDFJRXBBAYVCNK-MSYKFQLMSA-N
MW439.64 g/mol
LogP4.69
Rot. Bonds5

About (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 67640041) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
PubChem CID67640041
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CCC(OCCCN)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3ccccc3)CC[C@@]12O
InChIInChI=1S/C28H41NO3/c1-25-13-11-22(32-18-6-17-29)19-21(25)9-10-24-23(25)12-14-26(2)27(30,15-16-28(24,26)31)20-7-4-3-5-8-20/h3-5,7-8,19,22-24,30-31H,6,9-18,29H2,1-2H3/t22?,23-,24-,25+,26-,27?,28-/m1/s1
InChIKeyKDFJRXBBAYVCNK-MSYKFQLMSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22865413
(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67639800
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640265
(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57159766
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639896
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639850
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533
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
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57202293
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67640394
4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57032728
(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67739063

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The IUPAC name of (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 67640041) is (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is C[C@]12CCC(OCCCN)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3ccccc3)CC[C@@]12O.
What is the InChIKey of (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The InChIKey is KDFJRXBBAYVCNK-MSYKFQLMSA-N. The full InChI is InChI=1S/C28H41NO3/c1-25-13-11-22(32-18-6-17-29)19-21(25)9-10-24-23(25)12-14-26(2)27(30,15-16-28(24,26)31)20-7-4-3-5-8-20/h3-5,7-8,19,22-24,30-31H,6,9-18,29H2,1-2H3/t22?,23-,24-,25+,26-,27?,28-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 439.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 67640041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).