(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

C27H40O4 — CID 15085884

IUPAC(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESCC[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=C(CCC5(C4)OCCO5)C3=CC[C@]2(C)[C@H]1C1(C)OCCO1
InChIInChI=1S/C27H40O4/c1-5-18-15-23-21-14-17(2)22-16-27(30-12-13-31-27)9-7-20(22)19(21)6-8-25(23,3)24(18)26(4)28-10-11-29-26/h6,17-18,21,23-24H,5,7-16H2,1-4H3/t17-,18+,21+,23-,24-,25-/m0/s1
InChIKeyGNJDLJCPFABSSZ-ACFQELRBSA-N
MW428.61 g/mol
LogP5.63
Rot. Bonds2

About (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 15085884) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID15085884
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESCC[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=C(CCC5(C4)OCCO5)C3=CC[C@]2(C)[C@H]1C1(C)OCCO1
InChIInChI=1S/C27H40O4/c1-5-18-15-23-21-14-17(2)22-16-27(30-12-13-31-27)9-7-20(22)19(21)6-8-25(23,3)24(18)26(4)28-10-11-29-26/h6,17-18,21,23-24H,5,7-16H2,1-4H3/t17-,18+,21+,23-,24-,25-/m0/s1
InChIKeyGNJDLJCPFABSSZ-ACFQELRBSA-N
XLogP5.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (CID 15085884) is (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is CC[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=C(CCC5(C4)OCCO5)C3=CC[C@]2(C)[C@H]1C1(C)OCCO1.
What is the InChIKey of (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is GNJDLJCPFABSSZ-ACFQELRBSA-N. The full InChI is InChI=1S/C27H40O4/c1-5-18-15-23-21-14-17(2)22-16-27(30-12-13-31-27)9-7-20(22)19(21)6-8-25(23,3)24(18)26(4)28-10-11-29-26/h6,17-18,21,23-24H,5,7-16H2,1-4H3/t17-,18+,21+,23-,24-,25-/m0/s1.
What are the key properties of (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 428.61 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 15085884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).