(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

C27H46O7 — CID 10600851

IUPAC(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCO)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H46O7/c1-15-21(29)22(30)23(31)24(33-15)34-18-7-10-25(2)17(14-18)4-5-20-19(25)8-11-26(3)16(9-13-28)6-12-27(20,26)32/h15-24,28-32H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1
InChIKeyIJLBMUVBISGSKA-DHWVLYFLSA-N
MW482.66 g/mol
LogP2.36
Rot. Bonds4

About (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 10600851) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID10600851
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCO)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H46O7/c1-15-21(29)22(30)23(31)24(33-15)34-18-7-10-25(2)17(14-18)4-5-20-19(25)8-11-26(3)16(9-13-28)6-12-27(20,26)32/h15-24,28-32H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1
InChIKeyIJLBMUVBISGSKA-DHWVLYFLSA-N
XLogP2.36
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 10600851) is (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCO)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is IJLBMUVBISGSKA-DHWVLYFLSA-N. The full InChI is InChI=1S/C27H46O7/c1-15-21(29)22(30)23(31)24(33-15)34-18-7-10-25(2)17(14-18)4-5-20-19(25)8-11-26(3)16(9-13-28)6-12-27(20,26)32/h15-24,28-32H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 482.66 g/mol, XLogP of 2.36, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10600851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).