(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde

C23H30O4 — CID 122683360

IUPAC(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde
SMILESC[C@]12CC[C@H](C=O)CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C23H30O4/c1-21-7-3-14(13-24)11-15(21)12-18(25)20-16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(26)27-23/h12-14,16-17,20H,3-11H2,1-2H3/t14-,16-,17-,20+,21-,22-,23+/m0/s1
InChIKeyHGKZKPJPEPHMLC-OYYOCINNSA-N
MW370.49 g/mol
LogP4.02
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde (PubChem CID 122683360) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde
PubChem CID122683360
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde
SMILESC[C@]12CC[C@H](C=O)CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C23H30O4/c1-21-7-3-14(13-24)11-15(21)12-18(25)20-16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(26)27-23/h12-14,16-17,20H,3-11H2,1-2H3/t14-,16-,17-,20+,21-,22-,23+/m0/s1
InChIKeyHGKZKPJPEPHMLC-OYYOCINNSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde with MolForge

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Related Compounds

(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(3R,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 124902421
(10R,13S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 17386583
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 122680946
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195070
S-[(2R,7R,8R,9S,10R,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 78426519
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate
CID 59409133

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde (CID 122683360) is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde is C[C@]12CC[C@H](C=O)CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde?
The InChIKey is HGKZKPJPEPHMLC-OYYOCINNSA-N. The full InChI is InChI=1S/C23H30O4/c1-21-7-3-14(13-24)11-15(21)12-18(25)20-16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(26)27-23/h12-14,16-17,20H,3-11H2,1-2H3/t14-,16-,17-,20+,21-,22-,23+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde?
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde has a molecular weight of 370.49 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde is sourced from PubChem (CID 122683360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).