2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

C22H30O7 — CID 14193978

IUPAC2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1
InChIKeyNHVNNHGOOVAQDU-BGPWKCDQSA-N
MW406.48 g/mol
LogP2.01
Rot. Bonds3

About 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate (PubChem CID 14193978) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate.

Molecular Properties

Compound Name2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
PubChem CID14193978
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1
InChIKeyNHVNNHGOOVAQDU-BGPWKCDQSA-N
XLogP2.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The IUPAC name of 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate (CID 14193978) is 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate.
What is the SMILES notation for 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The canonical SMILES for 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate is CC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O.
What is the InChIKey of 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The InChIKey is NHVNNHGOOVAQDU-BGPWKCDQSA-N. The full InChI is InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1.
What are the key properties of 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate has a molecular weight of 406.48 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate is sourced from PubChem (CID 14193978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).