(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol

C28H42O3 — CID 11304872

IUPAC(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol
SMILESCOc1c(C)cc(O)c2c1C[C@H]1[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1
InChIKeyPCJLFCANHKSKCL-XVDIEDCOSA-N
MW426.64 g/mol
LogP6.15
Rot. Bonds1

About (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol

(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol (PubChem CID 11304872) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol.

Molecular Properties

Compound Name(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol
PubChem CID11304872
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol
SMILESCOc1c(C)cc(O)c2c1C[C@H]1[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1
InChIKeyPCJLFCANHKSKCL-XVDIEDCOSA-N
XLogP6.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol?
The IUPAC name of (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol (CID 11304872) is (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol.
What is the SMILES notation for (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol?
The canonical SMILES for (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol is COc1c(C)cc(O)c2c1C[C@H]1[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol?
The InChIKey is PCJLFCANHKSKCL-XVDIEDCOSA-N. The full InChI is InChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1.
What are the key properties of (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol?
(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol has a molecular weight of 426.64 g/mol, XLogP of 6.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol is sourced from PubChem (CID 11304872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).