(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol

C30H54O4 — CID 11784889

IUPAC(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol
SMILESC[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H54O4/c1-20(11-12-24(31)25(2,3)32)21-13-15-29(8)22-14-16-30(26(4,5)33)23(10-9-19-34-30)27(22,6)17-18-28(21,29)7/h20-24,31-33H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,27+,28-,29+,30+/m0/s1
InChIKeyYQDBUANZKYBHHI-CHAFTWNYSA-N
MW478.76 g/mol
LogP6.10
Rot. Bonds6

About (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol

(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol (PubChem CID 11784889) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol.

Molecular Properties

Compound Name(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol
PubChem CID11784889
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol
SMILESC[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H54O4/c1-20(11-12-24(31)25(2,3)32)21-13-15-29(8)22-14-16-30(26(4,5)33)23(10-9-19-34-30)27(22,6)17-18-28(21,29)7/h20-24,31-33H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,27+,28-,29+,30+/m0/s1
InChIKeyYQDBUANZKYBHHI-CHAFTWNYSA-N
XLogP6.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol?
The IUPAC name of (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol (CID 11784889) is (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol.
What is the SMILES notation for (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol?
The canonical SMILES for (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol is C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C.
What is the InChIKey of (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol?
The InChIKey is YQDBUANZKYBHHI-CHAFTWNYSA-N. The full InChI is InChI=1S/C30H54O4/c1-20(11-12-24(31)25(2,3)32)21-13-15-29(8)22-14-16-30(26(4,5)33)23(10-9-19-34-30)27(22,6)17-18-28(21,29)7/h20-24,31-33H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,27+,28-,29+,30+/m0/s1.
What are the key properties of (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol?
(3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol has a molecular weight of 478.76 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 11784889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).