(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane

C32H56O4 — CID 142985276

IUPAC(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane
SMILESC#C.CCC.CCCC1C2CCC3C4(C)CCC(O)[C@H](C)C4CC[C@@]3(C)[C@]2(C)CC[C@]1(C)C(=O)OO
InChIInChI=1S/C27H46O4.C3H8.C2H2/c1-7-8-19-20-9-10-22-24(3)13-12-21(28)17(2)18(24)11-14-27(22,6)26(20,5)16-15-25(19,4)23(29)31-30;1-3-2;1-2/h17-22,28,30H,7-16H2,1-6H3;3H2,1-2H3;1-2H/t17-,18?,19?,20?,21?,22?,24?,25+,26-,27-;;/m1../s1
InChIKeyMAKJDCKCQMGKTR-SYNMGMHKSA-N
MW504.80 g/mol
LogP8.13
Rot. Bonds3

About (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane

(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane (PubChem CID 142985276) has the molecular formula C32H56O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane.

Molecular Properties

Compound Name(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane
PubChem CID142985276
Molecular FormulaC32H56O4
Molecular Weight504.80 g/mol
Exact Mass504.42
IUPAC Name(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane
SMILESC#C.CCC.CCCC1C2CCC3C4(C)CCC(O)[C@H](C)C4CC[C@@]3(C)[C@]2(C)CC[C@]1(C)C(=O)OO
InChIInChI=1S/C27H46O4.C3H8.C2H2/c1-7-8-19-20-9-10-22-24(3)13-12-21(28)17(2)18(24)11-14-27(22,6)26(20,5)16-15-25(19,4)23(29)31-30;1-3-2;1-2/h17-22,28,30H,7-16H2,1-6H3;3H2,1-2H3;1-2H/t17-,18?,19?,20?,21?,22?,24?,25+,26-,27-;;/m1../s1
InChIKeyMAKJDCKCQMGKTR-SYNMGMHKSA-N
XLogP8.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
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(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene
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11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
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(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol
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CID 89259355
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CID 143591267
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
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2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 171148461

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane?
The IUPAC name of (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane (CID 142985276) is (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane.
What is the SMILES notation for (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane?
The canonical SMILES for (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane is C#C.CCC.CCCC1C2CCC3C4(C)CCC(O)[C@H](C)C4CC[C@@]3(C)[C@]2(C)CC[C@]1(C)C(=O)OO.
What is the InChIKey of (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane?
The InChIKey is MAKJDCKCQMGKTR-SYNMGMHKSA-N. The full InChI is InChI=1S/C27H46O4.C3H8.C2H2/c1-7-8-19-20-9-10-22-24(3)13-12-21(28)17(2)18(24)11-14-27(22,6)26(20,5)16-15-25(19,4)23(29)31-30;1-3-2;1-2/h17-22,28,30H,7-16H2,1-6H3;3H2,1-2H3;1-2H/t17-,18?,19?,20?,21?,22?,24?,25+,26-,27-;;/m1../s1.
What are the key properties of (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane?
(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane has a molecular weight of 504.80 g/mol, XLogP of 8.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane is sourced from PubChem (CID 142985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).