(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane

C33H64O4 — CID 145403379

IUPAC(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane
SMILESCC.CC.CC.CC.CC.CC12CCC(=O)CC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CC1OCCO1
InChIInChI=1S/C23H34O4.5C2H6/c1-22-8-6-18-21(17(22)4-3-14(22)13-20-26-9-10-27-20)19(25)12-15-11-16(24)5-7-23(15,18)2;5*1-2/h14-15,17-18,20-21H,3-13H2,1-2H3;5*1-2H3/t14-,15?,17?,18?,21?,22?,23?;;;;;/m1...../s1
InChIKeyBFBFRLFETKLLLF-LAAIEAIWSA-N
MW524.87 g/mol
LogP9.29
Rot. Bonds2

About (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane

(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane (PubChem CID 145403379) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane.

Molecular Properties

Compound Name(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane
PubChem CID145403379
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane
SMILESCC.CC.CC.CC.CC.CC12CCC(=O)CC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CC1OCCO1
InChIInChI=1S/C23H34O4.5C2H6/c1-22-8-6-18-21(17(22)4-3-14(22)13-20-26-9-10-27-20)19(25)12-15-11-16(24)5-7-23(15,18)2;5*1-2/h14-15,17-18,20-21H,3-13H2,1-2H3;5*1-2H3/t14-,15?,17?,18?,21?,22?,23?;;;;;/m1...../s1
InChIKeyBFBFRLFETKLLLF-LAAIEAIWSA-N
XLogP9.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane with MolForge

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Related Compounds

(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170414084
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 3621406
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 90283904
(5R,8R,9R,10S,13R,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 125028245
(5R,8R,9R,10S,13R,14R,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 124924214
ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145403388
(5R,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70925961
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699

Frequently Asked Questions

What is the IUPAC name of (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane?
The IUPAC name of (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane (CID 145403379) is (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane.
What is the SMILES notation for (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane?
The canonical SMILES for (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane is CC.CC.CC.CC.CC.CC12CCC(=O)CC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CC1OCCO1.
What is the InChIKey of (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane?
The InChIKey is BFBFRLFETKLLLF-LAAIEAIWSA-N. The full InChI is InChI=1S/C23H34O4.5C2H6/c1-22-8-6-18-21(17(22)4-3-14(22)13-20-26-9-10-27-20)19(25)12-15-11-16(24)5-7-23(15,18)2;5*1-2/h14-15,17-18,20-21H,3-13H2,1-2H3;5*1-2H3/t14-,15?,17?,18?,21?,22?,23?;;;;;/m1...../s1.
What are the key properties of (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane?
(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane has a molecular weight of 524.87 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane is sourced from PubChem (CID 145403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).