(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol

C30H54O5 — CID 122189905

IUPAC(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol
SMILESCC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)[C@H](C(O)C[C@@H]4[C@@](C)(CCCO)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H54O5/c1-25(2)12-13-30(18-32)19(16-25)24-20(33)15-22-27(5,10-8-14-31)21(26(3,4)35)9-11-28(22,6)29(24,7)17-23(30)34/h19-24,31-35H,8-18H2,1-7H3/t19-,20?,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
InChIKeyPVEQPVMWBILXRP-SQCBMHOUSA-N
MW494.76 g/mol
LogP4.53
Rot. Bonds5

About (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol

(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol (PubChem CID 122189905) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol.

Molecular Properties

Compound Name(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol
PubChem CID122189905
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol
SMILESCC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)[C@H](C(O)C[C@@H]4[C@@](C)(CCCO)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H54O5/c1-25(2)12-13-30(18-32)19(16-25)24-20(33)15-22-27(5,10-8-14-31)21(26(3,4)35)9-11-28(22,6)29(24,7)17-23(30)34/h19-24,31-35H,8-18H2,1-7H3/t19-,20?,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
InChIKeyPVEQPVMWBILXRP-SQCBMHOUSA-N
XLogP4.53
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.76
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol?
The IUPAC name of (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol (CID 122189905) is (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol.
What is the SMILES notation for (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol?
The canonical SMILES for (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol is CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)[C@H](C(O)C[C@@H]4[C@@](C)(CCCO)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol?
The InChIKey is PVEQPVMWBILXRP-SQCBMHOUSA-N. The full InChI is InChI=1S/C30H54O5/c1-25(2)12-13-30(18-32)19(16-25)24-20(33)15-22-27(5,10-8-14-31)21(26(3,4)35)9-11-28(22,6)29(24,7)17-23(30)34/h19-24,31-35H,8-18H2,1-7H3/t19-,20?,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1.
What are the key properties of (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol?
(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol has a molecular weight of 494.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyl-2,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-chrysene-5,12-diol is sourced from PubChem (CID 122189905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).