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

C25H42O5 — CID 22855527

IUPAC(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC(C3OCCO3)[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C25H42O5/c1-23-8-3-9-25(23,27)20-6-5-17-15-21(28-12-4-11-26)18(22-29-13-14-30-22)16-24(17,2)19(20)7-10-23/h17-22,26-27H,3-16H2,1-2H3/t17-,18?,19+,20-,21-,23+,24+,25+/m1/s1
InChIKeyLNPCLDAEOYVGHC-NCVPQXPHSA-N
MW422.61 g/mol
LogP3.90
Rot. Bonds5

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

(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 22855527) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
PubChem CID22855527
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC(C3OCCO3)[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C25H42O5/c1-23-8-3-9-25(23,27)20-6-5-17-15-21(28-12-4-11-26)18(22-29-13-14-30-22)16-24(17,2)19(20)7-10-23/h17-22,26-27H,3-16H2,1-2H3/t17-,18?,19+,20-,21-,23+,24+,25+/m1/s1
InChIKeyLNPCLDAEOYVGHC-NCVPQXPHSA-N
XLogP3.90
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57237928
(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
(8R,9R,10S,13R,14R)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-3-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043958
(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67647498
(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70049157
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
(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,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
(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
4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 166698786
4-[(7R)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol;methanamine;methanol;propane
CID 144664041
3-[[(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
CID 69003250

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (CID 22855527) is (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is C[C@]12CC(C3OCCO3)[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is LNPCLDAEOYVGHC-NCVPQXPHSA-N. The full InChI is InChI=1S/C25H42O5/c1-23-8-3-9-25(23,27)20-6-5-17-15-21(28-12-4-11-26)18(22-29-13-14-30-22)16-24(17,2)19(20)7-10-23/h17-22,26-27H,3-16H2,1-2H3/t17-,18?,19+,20-,21-,23+,24+,25+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 422.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 22855527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).