(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde

C30H48O2 — CID 163011728

IUPAC(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H48O2/c1-20-23(32)10-13-28(5)21-9-12-30(7)24-18-25(2,19-31)14-15-26(24,3)16-17-29(30,6)22(21)8-11-27(20,28)4/h19-22,24H,8-18H2,1-7H3/t20-,21+,22-,24+,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyOQAIRDOMBKASNS-DTJIXMMKSA-N
MW440.71 g/mol
LogP7.64
Rot. Bonds1

About (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde

(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde (PubChem CID 163011728) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde.

Molecular Properties

Compound Name(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde
PubChem CID163011728
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H48O2/c1-20-23(32)10-13-28(5)21-9-12-30(7)24-18-25(2,19-31)14-15-26(24,3)16-17-29(30,6)22(21)8-11-27(20,28)4/h19-22,24H,8-18H2,1-7H3/t20-,21+,22-,24+,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyOQAIRDOMBKASNS-DTJIXMMKSA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde?
The IUPAC name of (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde (CID 163011728) is (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde.
What is the SMILES notation for (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde?
The canonical SMILES for (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde is C[C@H]1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde?
The InChIKey is OQAIRDOMBKASNS-DTJIXMMKSA-N. The full InChI is InChI=1S/C30H48O2/c1-20-23(32)10-13-28(5)21-9-12-30(7)24-18-25(2,19-31)14-15-26(24,3)16-17-29(30,6)22(21)8-11-27(20,28)4/h19-22,24H,8-18H2,1-7H3/t20-,21+,22-,24+,25+,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde?
(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde has a molecular weight of 440.71 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde is sourced from PubChem (CID 163011728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).