(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

C35H63NO5 — CID 138472765

IUPAC(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
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.OCCNCCO
InChIInChI=1S/C31H52O3.C4H11NO2/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;6-3-1-5-2-4-7/h19-24,34H,9-18H2,1-8H3,(H,32,33);5-7H,1-4H2/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;/m1./s1
InChIKeyBYEYVEXAVRCIST-FOPIBRCWSA-N
MW577.89 g/mol
LogP6.12
Rot. Bonds5

About (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

(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 (PubChem CID 138472765) has the molecular formula C35H63NO5 and a molecular weight of 577.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138472765
Molecular FormulaC35H63NO5
Molecular Weight577.89 g/mol
Exact Mass577.47
IUPAC Name(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
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.OCCNCCO
InChIInChI=1S/C31H52O3.C4H11NO2/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;6-3-1-5-2-4-7/h19-24,34H,9-18H2,1-8H3,(H,32,33);5-7H,1-4H2/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;/m1./s1
InChIKeyBYEYVEXAVRCIST-FOPIBRCWSA-N
XLogP6.12
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol
CID 174899684

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.OCCNCCO.
What is the InChIKey of (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?
The InChIKey is BYEYVEXAVRCIST-FOPIBRCWSA-N. The full InChI is InChI=1S/C31H52O3.C4H11NO2/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;6-3-1-5-2-4-7/h19-24,34H,9-18H2,1-8H3,(H,32,33);5-7H,1-4H2/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30+,31?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 577.89 g/mol, XLogP of 6.12, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138472765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).