(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

C31H50O7 — CID 54671989

IUPAC(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(O)CO
InChIInChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1
InChIKeySUUYXWGSSHWCRR-RIFYGRPCSA-N
MW534.73 g/mol
LogP4.72
Rot. Bonds7

About (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid (PubChem CID 54671989) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
PubChem CID54671989
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Name(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(O)CO
InChIInChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1
InChIKeySUUYXWGSSHWCRR-RIFYGRPCSA-N
XLogP4.72
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid?
The IUPAC name of (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid (CID 54671989) is (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid is COC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(O)CO.
What is the InChIKey of (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid?
The InChIKey is SUUYXWGSSHWCRR-RIFYGRPCSA-N. The full InChI is InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1.
What are the key properties of (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid?
(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid has a molecular weight of 534.73 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid is sourced from PubChem (CID 54671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).