(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

C24H36O4 — CID 156696789

IUPAC(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC1(O)C[C@@]2(C)C(CC[C@@H]2C2(C)OC=CO2)C2CC=C3CC(O)CC[C@]3(C)C21
InChIInChI=1S/C24H36O4/c1-21-10-9-16(25)13-15(21)5-6-17-18-7-8-19(24(4)27-11-12-28-24)22(18,2)14-23(3,26)20(17)21/h5,11-12,16-20,25-26H,6-10,13-14H2,1-4H3/t16?,17?,18?,19-,20?,21-,22-,23?/m0/s1
InChIKeyJZEYEIQQDNPOKN-FFOIMHTGSA-N
MW388.55 g/mol
LogP4.52
Rot. Bonds1

About (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 156696789) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
PubChem CID156696789
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC1(O)C[C@@]2(C)C(CC[C@@H]2C2(C)OC=CO2)C2CC=C3CC(O)CC[C@]3(C)C21
InChIInChI=1S/C24H36O4/c1-21-10-9-16(25)13-15(21)5-6-17-18-7-8-19(24(4)27-11-12-28-24)22(18,2)14-23(3,26)20(17)21/h5,11-12,16-20,25-26H,6-10,13-14H2,1-4H3/t16?,17?,18?,19-,20?,21-,22-,23?/m0/s1
InChIKeyJZEYEIQQDNPOKN-FFOIMHTGSA-N
XLogP4.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol with MolForge

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Related Compounds

(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(3-methyldiaziridin-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10782682
10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-2,3,3a,3b,4,6,8,9,9b,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 145003619
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003

Frequently Asked Questions

What is the IUPAC name of (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (CID 156696789) is (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is CC1(O)C[C@@]2(C)C(CC[C@@H]2C2(C)OC=CO2)C2CC=C3CC(O)CC[C@]3(C)C21.
What is the InChIKey of (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is JZEYEIQQDNPOKN-FFOIMHTGSA-N. The full InChI is InChI=1S/C24H36O4/c1-21-10-9-16(25)13-15(21)5-6-17-18-7-8-19(24(4)27-11-12-28-24)22(18,2)14-23(3,26)20(17)21/h5,11-12,16-20,25-26H,6-10,13-14H2,1-4H3/t16?,17?,18?,19-,20?,21-,22-,23?/m0/s1.
What are the key properties of (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
(10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 388.55 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,13S,17S)-10,11,13-trimethyl-17-(2-methyl-1,3-dioxol-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 156696789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).