[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate

C37H56O5 — CID 171356951

IUPAC[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5ccccc5O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C37H56O5/c1-32(2)17-11-18-37(8,42-32)24-14-20-36(7)30(24)26(39)22-28-34(5)19-16-29(33(3,4)27(34)15-21-35(28,36)6)41-31(40)23-12-9-10-13-25(23)38/h9-10,12-13,24,26-30,38-39H,11,14-22H2,1-8H3/t24?,26-,27?,28?,29+,30?,34+,35-,36-,37-/m1/s1
InChIKeyGIUCEFJQXKBONI-IBGSIJDLSA-N
MW580.85 g/mol
LogP8.31
Rot. Bonds3

About [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate

[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate (PubChem CID 171356951) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
PubChem CID171356951
Molecular FormulaC37H56O5
Molecular Weight580.85 g/mol
Exact Mass580.41
IUPAC Name[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5ccccc5O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C37H56O5/c1-32(2)17-11-18-37(8,42-32)24-14-20-36(7)30(24)26(39)22-28-34(5)19-16-29(33(3,4)27(34)15-21-35(28,36)6)41-31(40)23-12-9-10-13-25(23)38/h9-10,12-13,24,26-30,38-39H,11,14-22H2,1-8H3/t24?,26-,27?,28?,29+,30?,34+,35-,36-,37-/m1/s1
InChIKeyGIUCEFJQXKBONI-IBGSIJDLSA-N
XLogP8.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate?
The IUPAC name of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate (CID 171356951) is [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate?
The canonical SMILES for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate is CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5ccccc5O)C(C)(C)C4CC[C@]23C)O1.
What is the InChIKey of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate?
The InChIKey is GIUCEFJQXKBONI-IBGSIJDLSA-N. The full InChI is InChI=1S/C37H56O5/c1-32(2)17-11-18-37(8,42-32)24-14-20-36(7)30(24)26(39)22-28-34(5)19-16-29(33(3,4)27(34)15-21-35(28,36)6)41-31(40)23-12-9-10-13-25(23)38/h9-10,12-13,24,26-30,38-39H,11,14-22H2,1-8H3/t24?,26-,27?,28?,29+,30?,34+,35-,36-,37-/m1/s1.
What are the key properties of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate?
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate has a molecular weight of 580.85 g/mol, XLogP of 8.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate is sourced from PubChem (CID 171356951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).