sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride

C31H53NaO3 — CID 174144374

IUPACsodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)CCC5(O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C31H52O3.Na.H/c1-19-11-13-27(5)16-17-28(6)21(24(27)20(19)2)9-10-23-29(28,7)14-12-22-26(3,4)15-18-31(34,25(32)33)30(22,23)8;;/h19-24,34H,9-18H2,1-8H3,(H,32,33);;/q;+1;-1/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;;/m1../s1
InChIKeyIAAOSAGHJWNDMQ-LHGHAKPVSA-N
MW496.75 g/mol
LogP4.68
Rot. Bonds1

About sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride

sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride (PubChem CID 174144374) has the molecular formula C31H53NaO3 and a molecular weight of 496.75 g/mol. Its IUPAC name is sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
PubChem CID174144374
Molecular FormulaC31H53NaO3
Molecular Weight496.75 g/mol
Exact Mass496.39
IUPAC Namesodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)CCC5(O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C31H52O3.Na.H/c1-19-11-13-27(5)16-17-28(6)21(24(27)20(19)2)9-10-23-29(28,7)14-12-22-26(3,4)15-18-31(34,25(32)33)30(22,23)8;;/h19-24,34H,9-18H2,1-8H3,(H,32,33);;/q;+1;-1/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;;/m1../s1
InChIKeyIAAOSAGHJWNDMQ-LHGHAKPVSA-N
XLogP4.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;2-(2-hydroxyethylamino)ethanol
CID 138472765
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-[3-[[(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-carboxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-yl]oxy]-3-oxopropanoyl]oxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid
CID 174565532
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
CID 174635163
(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 68934596
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-3,3,4,4,6a,6b,8a,11,12,14b-decamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-ol
CID 174459630
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
CID 174459788
(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
CID 174910159
(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
CID 91547753
potassium;[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-3-sulfanyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-yl] 2-methylprop-2-enoate;hydride
CID 174872442
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143591175
[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate
CID 139788445

Frequently Asked Questions

What is the IUPAC name of sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride?
The IUPAC name of sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride (CID 174144374) is sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride.
What is the SMILES notation for sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride?
The canonical SMILES for sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)CCC5(O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride?
The InChIKey is IAAOSAGHJWNDMQ-LHGHAKPVSA-N. The full InChI is InChI=1S/C31H52O3.Na.H/c1-19-11-13-27(5)16-17-28(6)21(24(27)20(19)2)9-10-23-29(28,7)14-12-22-26(3,4)15-18-31(34,25(32)33)30(22,23)8;;/h19-24,34H,9-18H2,1-8H3,(H,32,33);;/q;+1;-1/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;;/m1../s1.
What are the key properties of sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride?
sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride has a molecular weight of 496.75 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride is sourced from PubChem (CID 174144374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).