(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol

C24H32O3 — CID 159055191

IUPAC(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol
SMILESCCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@@H]5O[C@@H]5[C@]43O)C12
InChIInChI=1S/C24H32O3/c1-4-13-9-14-10-16(26-3)5-6-17(14)18-7-8-23(2)19(21(13)18)11-15-12-20-22(27-20)24(15,23)25/h5-6,10,13,15,18-22,25H,4,7-9,11-12H2,1-3H3/t13?,15-,18?,19?,20-,21?,22-,23-,24+/m0/s1
InChIKeySGQGQFKKSIRYHD-XNUHJMOESA-N
MW368.52 g/mol
LogP4.32
Rot. Bonds2

About (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol

(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol (PubChem CID 159055191) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol.

Molecular Properties

Compound Name(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol
PubChem CID159055191
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol
SMILESCCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@@H]5O[C@@H]5[C@]43O)C12
InChIInChI=1S/C24H32O3/c1-4-13-9-14-10-16(26-3)5-6-17(14)18-7-8-23(2)19(21(13)18)11-15-12-20-22(27-20)24(15,23)25/h5-6,10,13,15,18-22,25H,4,7-9,11-12H2,1-3H3/t13?,15-,18?,19?,20-,21?,22-,23-,24+/m0/s1
InChIKeySGQGQFKKSIRYHD-XNUHJMOESA-N
XLogP4.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol?
The IUPAC name of (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol (CID 159055191) is (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol.
What is the SMILES notation for (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol?
The canonical SMILES for (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol is CCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@@H]5O[C@@H]5[C@]43O)C12.
What is the InChIKey of (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol?
The InChIKey is SGQGQFKKSIRYHD-XNUHJMOESA-N. The full InChI is InChI=1S/C24H32O3/c1-4-13-9-14-10-16(26-3)5-6-17(14)18-7-8-23(2)19(21(13)18)11-15-12-20-22(27-20)24(15,23)25/h5-6,10,13,15,18-22,25H,4,7-9,11-12H2,1-3H3/t13?,15-,18?,19?,20-,21?,22-,23-,24+/m0/s1.
What are the key properties of (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol?
(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol has a molecular weight of 368.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol is sourced from PubChem (CID 159055191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).