(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C22H38O4 — CID 67747988

IUPAC(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCO)CC[C@@]12O
InChIInChI=1S/C22H38O4/c1-20-9-6-16(24)14-15(20)4-5-18-17(20)7-10-21(2)19(26-13-3-12-23)8-11-22(18,21)25/h15-19,23-25H,3-14H2,1-2H3/t15?,16?,17-,18-,19?,20+,21-,22-/m1/s1
InChIKeyYWPCNHPHWDARTJ-RVSAOWPBSA-N
MW366.54 g/mol
LogP3.27
Rot. Bonds4

About (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67747988) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID67747988
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCO)CC[C@@]12O
InChIInChI=1S/C22H38O4/c1-20-9-6-16(24)14-15(20)4-5-18-17(20)7-10-21(2)19(26-13-3-12-23)8-11-22(18,21)25/h15-19,23-25H,3-14H2,1-2H3/t15?,16?,17-,18-,19?,20+,21-,22-/m1/s1
InChIKeyYWPCNHPHWDARTJ-RVSAOWPBSA-N
XLogP3.27
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyethoxy)-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 15407917
2-[(8R,9S,10S,13R,14R,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]acetonitrile
CID 70047907
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[[2-(dimethylamino)ethoxy-methylamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;oxalic acid
CID 70692993
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(3Z)-3-(2-aminoethoxyimino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70697079
2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-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]methylamino]guanidine;hydrochloride
CID 70686674
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045417
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70520932
(4R)-4-[(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]-3-methylideneoxolan-2-one
CID 90674759

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 67747988) is (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCO)CC[C@@]12O.
What is the InChIKey of (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is YWPCNHPHWDARTJ-RVSAOWPBSA-N. The full InChI is InChI=1S/C22H38O4/c1-20-9-6-16(24)14-15(20)4-5-18-17(20)7-10-21(2)19(26-13-3-12-23)8-11-22(18,21)25/h15-19,23-25H,3-14H2,1-2H3/t15?,16?,17-,18-,19?,20+,21-,22-/m1/s1.
What are the key properties of (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 366.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67747988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).