(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

C29H50O5 — CID 54566946

IUPAC(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESCC(C)C1CC(O)OC(C(C)C2CCC3C4C(O)[C@H](O)C5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)C1
InChIInChI=1S/C29H50O5/c1-15(2)17-12-23(34-24(31)13-17)16(3)19-6-7-20-25-21(9-11-28(19,20)4)29(5)10-8-18(30)14-22(29)26(32)27(25)33/h15-27,30-33H,6-14H2,1-5H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26-,27?,28-,29-/m1/s1
InChIKeyZUMONSBJMSCVCD-UNISVAFOSA-N
MW478.71 g/mol
LogP4.35
Rot. Bonds3

About (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (PubChem CID 54566946) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.

Molecular Properties

Compound Name(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
PubChem CID54566946
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESCC(C)C1CC(O)OC(C(C)C2CCC3C4C(O)[C@H](O)C5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)C1
InChIInChI=1S/C29H50O5/c1-15(2)17-12-23(34-24(31)13-17)16(3)19-6-7-20-25-21(9-11-28(19,20)4)29(5)10-8-18(30)14-22(29)26(32)27(25)33/h15-27,30-33H,6-14H2,1-5H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26-,27?,28-,29-/m1/s1
InChIKeyZUMONSBJMSCVCD-UNISVAFOSA-N
XLogP4.35
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
(E,4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 11475266
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849047
(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 5284201
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-2H-furan-5-one
CID 102375107
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 102505609
10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
CID 4291449

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The IUPAC name of (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (CID 54566946) is (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.
What is the SMILES notation for (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The canonical SMILES for (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is CC(C)C1CC(O)OC(C(C)C2CCC3C4C(O)[C@H](O)C5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)C1.
What is the InChIKey of (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The InChIKey is ZUMONSBJMSCVCD-UNISVAFOSA-N. The full InChI is InChI=1S/C29H50O5/c1-15(2)17-12-23(34-24(31)13-17)16(3)19-6-7-20-25-21(9-11-28(19,20)4)29(5)10-8-18(30)14-22(29)26(32)27(25)33/h15-27,30-33H,6-14H2,1-5H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26-,27?,28-,29-/m1/s1.
What are the key properties of (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol has a molecular weight of 478.71 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is sourced from PubChem (CID 54566946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).