(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane

C33H59NO3 — CID 143436824

IUPAC(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane
SMILESCC.CC.CC12CC[C@H](O)C(C)(C)C1CCC1(C)C2CC=C2C1(C)CC[C@@]1(C)CCC(C(=O)O)CC21N
InChIInChI=1S/C29H47NO3.2C2H6/c1-24(2)19-10-14-27(5)20(26(19,4)13-11-22(24)31)7-8-21-28(27,6)16-15-25(3)12-9-18(23(32)33)17-29(21,25)30;2*1-2/h8,18-20,22,31H,7,9-17,30H2,1-6H3,(H,32,33);2*1-2H3/t18?,19?,20?,22-,25+,26?,27?,28?,29?;;/m0../s1
InChIKeyVAJZNGJOVUUALK-BBCQRMMQSA-N
MW517.84 g/mol
LogP7.98
Rot. Bonds1

About (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane

(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane (PubChem CID 143436824) has the molecular formula C33H59NO3 and a molecular weight of 517.84 g/mol. Its IUPAC name is (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane
PubChem CID143436824
Molecular FormulaC33H59NO3
Molecular Weight517.84 g/mol
Exact Mass517.45
IUPAC Name(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane
SMILESCC.CC.CC12CC[C@H](O)C(C)(C)C1CCC1(C)C2CC=C2C1(C)CC[C@@]1(C)CCC(C(=O)O)CC21N
InChIInChI=1S/C29H47NO3.2C2H6/c1-24(2)19-10-14-27(5)20(26(19,4)13-11-22(24)31)7-8-21-28(27,6)16-15-25(3)12-9-18(23(32)33)17-29(21,25)30;2*1-2/h8,18-20,22,31H,7,9-17,30H2,1-6H3,(H,32,33);2*1-2H3/t18?,19?,20?,22-,25+,26?,27?,28?,29?;;/m0../s1
InChIKeyVAJZNGJOVUUALK-BBCQRMMQSA-N
XLogP7.98
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane?
The IUPAC name of (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane (CID 143436824) is (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane.
What is the SMILES notation for (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane?
The canonical SMILES for (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane is CC.CC.CC12CC[C@H](O)C(C)(C)C1CCC1(C)C2CC=C2C1(C)CC[C@@]1(C)CCC(C(=O)O)CC21N.
What is the InChIKey of (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane?
The InChIKey is VAJZNGJOVUUALK-BBCQRMMQSA-N. The full InChI is InChI=1S/C29H47NO3.2C2H6/c1-24(2)19-10-14-27(5)20(26(19,4)13-11-22(24)31)7-8-21-28(27,6)16-15-25(3)12-9-18(23(32)33)17-29(21,25)30;2*1-2/h8,18-20,22,31H,7,9-17,30H2,1-6H3,(H,32,33);2*1-2H3/t18?,19?,20?,22-,25+,26?,27?,28?,29?;;/m0../s1.
What are the key properties of (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane?
(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane has a molecular weight of 517.84 g/mol, XLogP of 7.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane is sourced from PubChem (CID 143436824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).