(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde

C20H32O3 — CID 162934208

IUPAC(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde
SMILESCC(C)[C@]1(O)CCC(=O)[C@@H]2CC[C@@H]3[C@](C)(CCC[C@]3(C)C=O)[C@H]21
InChIInChI=1S/C20H32O3/c1-13(2)20(23)11-8-15(22)14-6-7-16-18(3,12-21)9-5-10-19(16,4)17(14)20/h12-14,16-17,23H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+/m0/s1
InChIKeyRYEKYKSIPVXONA-OAUQMPPISA-N
MW320.47 g/mol
LogP3.77
Rot. Bonds2

About (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde

(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde (PubChem CID 162934208) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde
PubChem CID162934208
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde
SMILESCC(C)[C@]1(O)CCC(=O)[C@@H]2CC[C@@H]3[C@](C)(CCC[C@]3(C)C=O)[C@H]21
InChIInChI=1S/C20H32O3/c1-13(2)20(23)11-8-15(22)14-6-7-16-18(3,12-21)9-5-10-19(16,4)17(14)20/h12-14,16-17,23H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+/m0/s1
InChIKeyRYEKYKSIPVXONA-OAUQMPPISA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
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CID 102247107

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The IUPAC name of (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde (CID 162934208) is (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde.
What is the SMILES notation for (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The canonical SMILES for (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde is CC(C)[C@]1(O)CCC(=O)[C@@H]2CC[C@@H]3[C@](C)(CCC[C@]3(C)C=O)[C@H]21.
What is the InChIKey of (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The InChIKey is RYEKYKSIPVXONA-OAUQMPPISA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)20(23)11-8-15(22)14-6-7-16-18(3,12-21)9-5-10-19(16,4)17(14)20/h12-14,16-17,23H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde has a molecular weight of 320.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde is sourced from PubChem (CID 162934208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).